octhilinone_CONF23_gas

Title:	octhilinone_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380395
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF23_gas
S	-2.890797	0.088358	0.889751
O	-0.644964	0.679426	-2.077896
N	-1.901300	-0.304878	-0.427344
C	1.591333	-1.582257	-0.415424
C	0.576509	-1.575235	0.723100
C	2.878445	-0.827307	-0.094225
C	-0.714752	-2.322324	0.408758
C	2.673890	0.671956	0.107765
C	-1.559052	-1.686336	-0.692765
C	3.973797	1.468086	0.180002
C	4.863574	1.095048	1.358551
C	-1.388671	0.776122	-1.123827
C	-1.906233	1.994887	-0.502337
C	-2.694108	1.761627	0.554772
H	1.151900	-1.148435	-1.317267
H	1.836995	-2.620875	-0.660593
H	0.333953	-0.548447	1.010331
H	1.032343	-2.028184	1.608952
H	3.584081	-0.977476	-0.917802
H	3.349324	-1.268855	0.790082
H	-1.315381	-2.411053	1.319413
H	-0.489962	-3.347700	0.099883
H	2.099031	0.852227	1.021853
H	2.061716	1.056771	-0.713744
H	-2.476127	-2.261843	-0.843693
H	-1.029857	-1.682469	-1.644751
H	4.529860	1.336947	-0.753425
H	3.732390	2.532740	0.237478
H	5.212178	0.063790	1.296529
H	5.747303	1.732014	1.405406
H	4.330112	1.204040	2.304920
H	-1.652737	2.972295	-0.881350
H	-3.193167	2.487615	1.178421

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.693658
S1	C14	1.717768
O2	C12	1.213548
N3	C12	1.384355
N3	C9	1.447760
C4	C6	1.526360
C4	H16	1.095073
C4	H15	1.092988
C4	C5	1.525173
C5	H18	1.094386
C5	C7	1.524568
C5	H17	1.093448
C6	H20	1.094847
C6	C8	1.526575
C6	H19	1.094875
C7	H21	1.094496
C7	H22	1.094226
C7	C9	1.526655
C8	H23	1.094768
C8	C10	1.526040
C8	H24	1.094402
C9	H26	1.089192
C9	H25	1.093167
C10	H28	1.093192
C10	H27	1.094390
C10	C11	1.523102
C11	H30	1.090366
C11	H31	1.091822
C11	H29	1.090351
C12	C13	1.462706
C13	C14	1.338894
C13	H32	1.078535
C14	H33	1.079378

Total SCF energy

	Value	Units
Total Energy	-958.84503208	Eh
Nuclear Repulsion	1040.26492992	Eh
Electronic Energy	-1999.10996200	Eh
One Electron Energy	-3375.05029209	Eh
Two Electron Energy	1375.94033009	Eh
Potential Energy	-1914.37558737	Eh
Kinetic Energy	955.53055529	Eh
Virial Ratio	2.00346873
Dispersion correction	-0.014587462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.20177	-27.99501	-0.79324
y	-4.02007	3.89909	-0.12098
z	4.20691	-3.14094	1.06596
μ [Debye]			3.39131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84503208	Eh
Final Single Point Energy	-958.85961954
Nuclear Repulsion	1040.26492992	Eh
Dispersion correction	-0.014587462	Eh

Report data

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